(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one

C20H27N4OS+ — CID 135794865

IUPAC(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)\CC(=O)N\1C1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C20H26N4OS/c1-19(2)10-12(11-20(3,4)23-19)24-16(25)9-13(17(24)21)18-22-14-7-5-6-8-15(14)26-18/h5-8,12,21-23H,9-11H2,1-4H3/p+1/b18-13-,21-17+
InChIKeyQNCYLEJVGQFEGB-BXJGCXJASA-O
MW371.53 g/mol
LogP2.91
Rot. Bonds1

About (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one

(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one (PubChem CID 135794865) has the molecular formula C20H27N4OS+ and a molecular weight of 371.53 g/mol. Its IUPAC name is (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one
PubChem CID135794865
Molecular FormulaC20H27N4OS+
Molecular Weight371.53 g/mol
Exact Mass371.19
IUPAC Name(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)\CC(=O)N\1C1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C20H26N4OS/c1-19(2)10-12(11-20(3,4)23-19)24-16(25)9-13(17(24)21)18-22-14-7-5-6-8-15(14)26-18/h5-8,12,21-23H,9-11H2,1-4H3/p+1/b18-13-,21-17+
InChIKeyQNCYLEJVGQFEGB-BXJGCXJASA-O
XLogP2.91
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one
CID 137273877
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-cyclopropyl-5-iminopyrrolidin-2-one
CID 135916109
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one
CID 135543863
4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one
CID 136815314
4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one
CID 135449829
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one
CID 135892292
4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
CID 135508308
(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one
CID 135777305
3,3-dimethyl-4H-1,4-benzothiazin-2-one
CID 115094877
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
ethane;10H-phenothiazine
CID 90730014
ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one?
The IUPAC name of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one (CID 135794865) is (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one is [H]/N=C1C(=C2\Nc3ccccc3S2)\CC(=O)N\1C1CC(C)(C)[NH2+]C(C)(C)C1.
What is the InChIKey of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one?
The InChIKey is QNCYLEJVGQFEGB-BXJGCXJASA-O. The full InChI is InChI=1S/C20H26N4OS/c1-19(2)10-12(11-20(3,4)23-19)24-16(25)9-13(17(24)21)18-22-14-7-5-6-8-15(14)26-18/h5-8,12,21-23H,9-11H2,1-4H3/p+1/b18-13-,21-17+.
What are the key properties of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one?
(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one has a molecular weight of 371.53 g/mol, XLogP of 2.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 135794865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).